MMsINC Database Search


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MMsINC code: MMs00694877

Type: Ionized
Formula: C₁₅H₂₄NO₄+

SMILES:

O1CC[NH+](CC1)CCCOc1c(OC)cccc1OC

InChI:

InChI=1/C15H23NO4/c1-17-13-5-3-6-14(18-2)15(13)20-10-4-7-16-8-11-19-12-9-16/h3,5-6H,4,7-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7129 kcal/mol

Physical Properties
Molecular Weight: 282.36 g/mol	logS: -1.90277	SlogP: 0.3878	Reactive groups: 0

Topological Properties
Globularity: 0.0521206	Sterimol/B1: 2.31214	Sterimol/B2: 3.25039	Sterimol/B3: 3.57677
Sterimol/B4: 9.39097	Sterimol/L: 15.7936

Surface and Volume Properties
Accessible surface: 560.556	Positive charged surface: 487.221	Negative charged surface: 73.3356	Volume: 286.75
Hydrophobic surface: 509.553	Hydrophilic surface: 51.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00694876
CHEMBRIDGE-ZINC01656350